(2S,3S)-10-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5,8-dimethoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
PubChem CID: 162957031
Connections displayed (default: 10).
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| Topological Polar Surface Area | 142.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-10-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5,8-dimethoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C26H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SZKIPXZJFAPNRO-CVDCTZTESA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -4.323 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.236 |
| Compound Name | (2S,3S)-10-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5,8-dimethoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 512.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1065954000000024 |
| Inchi | InChI=1S/C26H24O11/c1-31-14-7-12(28)8-15-20(14)21(29)13-9-18(34-4)25-26(24(13)35-15)36-19(10-27)23(37-25)11-5-16(32-2)22(30)17(6-11)33-3/h5-9,19,23,27-28,30H,10H2,1-4H3/t19-,23-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](OC3=C4C(=CC(=C3O2)OC)C(=O)C5=C(O4)C=C(C=C5OC)O)CO |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psorospermum Febrifugum (Plant) Rel Props:Source_db:cmaup_ingredients